NP-MRD: Showing NP-Card for 12-acetyl-7-(5-hydroxy-2-oxo-5h-furan-3-yl)-1,8,15,15-tetramethyl-5,13-dioxo-3,6,14-trioxapentacyclo[9.7.0.0²,⁴.0²,⁸.0¹²,¹⁶]octadecan-18-yl acetate (NP0279957)

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Record Information

Version

2.0

Created at

2022-09-09 05:32:03 UTC

Updated at

2022-09-09 05:32:03 UTC

NP-MRD ID

NP0279957

Secondary Accession Numbers

None

Natural Product Identification

Common Name

12-acetyl-7-(5-hydroxy-2-oxo-5h-furan-3-yl)-1,8,15,15-tetramethyl-5,13-dioxo-3,6,14-trioxapentacyclo[9.7.0.0²,⁴.0²,⁸.0¹²,¹⁶]octadecan-18-yl acetate

Description

12-Acetyl-7-(5-hydroxy-2-oxo-2,5-dihydrofuran-3-yl)-1,8,15,15-tetramethyl-5,13-dioxo-3,6,14-trioxapentacyclo[9.7.0.0²,⁴.0²,⁸.0¹²,¹⁶]Octadecan-18-yl acetate belongs to the class of organic compounds known as steroid lactones. These are sterol lipids containing a lactone moiety linked to the steroid skeleton. 12-acetyl-7-(5-hydroxy-2-oxo-5h-furan-3-yl)-1,8,15,15-tetramethyl-5,13-dioxo-3,6,14-trioxapentacyclo[9.7.0.0²,⁴.0²,⁸.0¹²,¹⁶]octadecan-18-yl acetate is found in Boronia alata. 12-Acetyl-7-(5-hydroxy-2-oxo-2,5-dihydrofuran-3-yl)-1,8,15,15-tetramethyl-5,13-dioxo-3,6,14-trioxapentacyclo[9.7.0.0²,⁴.0²,⁸.0¹²,¹⁶]Octadecan-18-yl acetate is an extremely weak basic (essentially neutral) compound (based on its pKa).

Structure

MOL 3D MOL SDF PDB SMILES InChI


  Mrv1533004231521372D          

 38 43  0  0  0  0            999 V2000
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M  END

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M  END


  Mrv1533004231521372D          

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    3.4850   -0.5835    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8741   -1.3110    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8021   -1.0465    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  2  0  0  0  0
  2  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  8 10  1  0  0  0  0
  8 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  2  0  0  0  0
 12 14  1  0  0  0  0
  7 14  1  0  0  0  0
 14 15  1  0  0  0  0
 15 16  1  0  0  0  0
 16 17  1  0  0  0  0
 17 18  1  0  0  0  0
 18 19  1  0  0  0  0
 18 20  1  0  0  0  0
 20 21  1  0  0  0  0
 21 22  1  0  0  0  0
 22 23  2  0  0  0  0
 22 24  1  0  0  0  0
 24 25  1  0  0  0  0
 25 26  1  0  0  0  0
 18 26  1  0  0  0  0
 24 26  1  0  0  0  0
 26 27  1  0  0  0  0
  5 27  1  0  0  0  0
 15 27  1  0  0  0  0
 27 28  1  0  0  0  0
 20 29  1  0  0  0  0
 29 30  2  0  0  0  0
 30 31  1  0  0  0  0
 31 32  1  0  0  0  0
 31 33  1  0  0  0  0
 33 34  1  0  0  0  0
 29 34  1  0  0  0  0
 34 35  2  0  0  0  0
 14 36  1  0  0  0  0
 36 37  2  0  0  0  0
 36 38  1  0  0  0  0
M  END
> <DATABASE_ID>
NP0279957

> <DATABASE_NAME>
NP-MRD

> <SMILES>
CC(=O)OC1CC2C(C)(C)OC(=O)C2(C2CCC3(C)C(OC(=O)C4OC34C12C)C1=CC(O)OC1=O)C(C)=O

> <INCHI_IDENTIFIER>
InChI=1S/C27H32O11/c1-11(28)26-14-7-8-24(5)18(13-9-17(30)35-20(13)31)36-21(32)19-27(24,37-19)25(14,6)16(34-12(2)29)10-15(26)23(3,4)38-22(26)33/h9,14-19,30H,7-8,10H2,1-6H3

> <INCHI_KEY>
BPXLTVCONSKPJU-UHFFFAOYSA-N

> <FORMULA>
C27H32O11

> <MOLECULAR_WEIGHT>
532.542

> <EXACT_MASS>
532.19446185

> <JCHEM_ACCEPTOR_COUNT>
7

> <JCHEM_ATOM_COUNT>
70

> <JCHEM_AVERAGE_POLARIZABILITY>
52.36233776084937

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
12-acetyl-7-(5-hydroxy-2-oxo-2,5-dihydrofuran-3-yl)-1,8,15,15-tetramethyl-5,13-dioxo-3,6,14-trioxapentacyclo[9.7.0.0²,⁴.0²,⁸.0¹²,¹⁶]octadecan-18-yl acetate

> <ALOGPS_LOGP>
2.01

> <JCHEM_LOGP>
1.6139046033333329

> <ALOGPS_LOGS>
-3.70

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
6

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
15.356790993033151

> <JCHEM_PKA_STRONGEST_ACIDIC>
11.779695170963997

> <JCHEM_PKA_STRONGEST_BASIC>
-4.168173608158413

> <JCHEM_POLAR_SURFACE_AREA>
155.03

> <JCHEM_REFRACTIVITY>
124.20679999999997

> <JCHEM_ROTATABLE_BOND_COUNT>
4

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
1.06e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
12-acetyl-7-(5-hydroxy-2-oxo-5H-furan-3-yl)-1,8,15,15-tetramethyl-5,13-dioxo-3,6,14-trioxapentacyclo[9.7.0.0²,⁴.0²,⁸.0¹²,¹⁶]octadecan-18-yl acetate

> <JCHEM_VEBER_RULE>
0

$$$$

HEADER    PROTEIN                                 23-APR-15   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   23-APR-15         0                                  
HETATM    1  C   UNK     0       5.935   5.657   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0       4.419   5.386   0.000  0.00  0.00           C+0
HETATM    3  O   UNK     0       3.427   6.564   0.000  0.00  0.00           O+0
HETATM    4  O   UNK     0       3.896   3.938   0.000  0.00  0.00           O+0
HETATM    5  C   UNK     0       4.889   2.761   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0       6.405   3.032   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0       7.398   1.854   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0       8.937   1.804   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0      10.453   2.075   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0       8.826   3.340   0.000  0.00  0.00           C+0
HETATM   11  O   UNK     0       9.365   0.325   0.000  0.00  0.00           O+0
HETATM   12  C   UNK     0       8.090  -0.539   0.000  0.00  0.00           C+0
HETATM   13  O   UNK     0       8.040  -2.078   0.000  0.00  0.00           O+0
HETATM   14  C   UNK     0       6.874   0.406   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0       5.358   0.135   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0       4.835  -1.314   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0       3.319  -1.585   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0       2.326  -0.407   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0       1.803  -1.856   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0       0.810  -0.678   0.000  0.00  0.00           C+0
HETATM   21  O   UNK     0      -0.182   0.499   0.000  0.00  0.00           O+0
HETATM   22  C   UNK     0       0.341   1.947   0.000  0.00  0.00           C+0
HETATM   23  O   UNK     0      -0.652   3.125   0.000  0.00  0.00           O+0
HETATM   24  C   UNK     0       1.857   2.218   0.000  0.00  0.00           C+0
HETATM   25  O   UNK     0       3.373   2.489   0.000  0.00  0.00           O+0
HETATM   26  C   UNK     0       2.850   1.041   0.000  0.00  0.00           C+0
HETATM   27  C   UNK     0       4.366   1.312   0.000  0.00  0.00           C+0
HETATM   28  C   UNK     0       4.254   2.848   0.000  0.00  0.00           C+0
HETATM   29  C   UNK     0       0.287  -2.127   0.000  0.00  0.00           C+0
HETATM   30  C   UNK     0       1.151  -3.401   0.000  0.00  0.00           C+0
HETATM   31  C   UNK     0       0.206  -4.617   0.000  0.00  0.00           C+0
HETATM   32  O   UNK     0       0.634  -6.097   0.000  0.00  0.00           O+0
HETATM   33  O   UNK     0      -1.242  -4.094   0.000  0.00  0.00           O+0
HETATM   34  C   UNK     0      -1.192  -2.555   0.000  0.00  0.00           C+0
HETATM   35  O   UNK     0      -2.408  -1.610   0.000  0.00  0.00           O+0
HETATM   36  C   UNK     0       6.505  -1.089   0.000  0.00  0.00           C+0
HETATM   37  O   UNK     0       7.232  -2.447   0.000  0.00  0.00           O+0
HETATM   38  C   UNK     0       5.231  -1.953   0.000  0.00  0.00           C+0
CONECT    1    2                                                            
CONECT    2    1    3    4                                                  
CONECT    3    2                                                            
CONECT    4    2    5                                                       
CONECT    5    4    6   27                                                  
CONECT    6    5    7                                                       
CONECT    7    6    8   14                                                  
CONECT    8    7    9   10   11                                             
CONECT    9    8                                                            
CONECT   10    8                                                            
CONECT   11    8   12                                                       
CONECT   12   11   13   14                                                  
CONECT   13   12                                                            
CONECT   14   12    7   15   36                                             
CONECT   15   14   16   27                                                  
CONECT   16   15   17                                                       
CONECT   17   16   18                                                       
CONECT   18   17   19   20   26                                             
CONECT   19   18                                                            
CONECT   20   18   21   29                                                  
CONECT   21   20   22                                                       
CONECT   22   21   23   24                                                  
CONECT   23   22                                                            
CONECT   24   22   25   26                                                  
CONECT   25   24   26                                                       
CONECT   26   25   18   24   27                                             
CONECT   27   26    5   15   28                                             
CONECT   28   27                                                            
CONECT   29   20   30   34                                                  
CONECT   30   29   31                                                       
CONECT   31   30   32   33                                                  
CONECT   32   31                                                            
CONECT   33   31   34                                                       
CONECT   34   33   29   35                                                  
CONECT   35   34                                                            
CONECT   36   14   37   38                                                  
CONECT   37   36                                                            
CONECT   38   36                                                            
MASTER        0    0    0    0    0    0    0    0   38    0   86    0
END

View in JSmol

Synonyms

Value	Source
12-Acetyl-7-(5-hydroxy-2-oxo-2,5-dihydrofuran-3-yl)-1,8,15,15-tetramethyl-5,13-dioxo-3,6,14-trioxapentacyclo[9.7.0.0,.0,.0,]octadecan-18-yl acetic acid	Generator
12-Acetyl-7-(5-hydroxy-2-oxo-2,5-dihydrofuran-3-yl)-1,8,15,15-tetramethyl-5,13-dioxo-3,6,14-trioxapentacyclo[9.7.0.0²,⁴.0²,⁸.0¹²,¹⁶]octadecan-18-yl acetic acid	Generator

Chemical Formula

C₂₇H₃₂O₁₁

Average Mass

532.5420 Da

Monoisotopic Mass

532.19446 Da

IUPAC Name

12-acetyl-7-(5-hydroxy-2-oxo-2,5-dihydrofuran-3-yl)-1,8,15,15-tetramethyl-5,13-dioxo-3,6,14-trioxapentacyclo[9.7.0.0²,⁴.0²,⁸.0¹²,¹⁶]octadecan-18-yl acetate

Traditional Name

12-acetyl-7-(5-hydroxy-2-oxo-5H-furan-3-yl)-1,8,15,15-tetramethyl-5,13-dioxo-3,6,14-trioxapentacyclo[9.7.0.0²,⁴.0²,⁸.0¹²,¹⁶]octadecan-18-yl acetate

CAS Registry Number

Not Available

SMILES

CC(=O)OC1CC2C(C)(C)OC(=O)C2(C2CCC3(C)C(OC(=O)C4OC34C12C)C1=CC(O)OC1=O)C(C)=O

InChI Identifier

InChI=1S/C27H32O11/c1-11(28)26-14-7-8-24(5)18(13-9-17(30)35-20(13)31)36-21(32)19-27(24,37-19)25(14,6)16(34-12(2)29)10-15(26)23(3,4)38-22(26)33/h9,14-19,30H,7-8,10H2,1-6H3

InChI Key

BPXLTVCONSKPJU-UHFFFAOYSA-N

Experimental Spectra

Not Available

Predicted Spectra

Spectrum Type	Description	Depositor ID	Depositor Organization	Depositor	Deposition Date	View
1D NMR	¹³C NMR Spectrum (1D, 25 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 100 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 252 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 1000 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 50 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 200 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 75 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 300 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 101 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 400 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 126 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 500 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 151 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 600 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 176 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 700 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 201 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 800 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 226 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 900 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum

Chemical Shift Submissions

Not Available

Species

Species of Origin

Species Name	Source	Reference
Boronia alata	LOTUS Database	35616633

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as steroid lactones. These are sterol lipids containing a lactone moiety linked to the steroid skeleton.

Kingdom

Organic compounds

Super Class

Lipids and lipid-like molecules

Class

Steroids and steroid derivatives

Sub Class

Steroid lactones

Direct Parent

Steroid lactones

Alternative Parents

Substituents

Steroid lactone
Oxosteroid
2-oxosteroid
Naphthopyran
Tetracarboxylic acid or derivatives
Naphthalene
Delta valerolactone
Dioxepane
1,4-dioxepane
Delta_valerolactone
2-furanone
Pyran
Oxane
Gamma butyrolactone
Enoate ester
Tetrahydrofuran
Alpha,beta-unsaturated carboxylic ester
Dihydrofuran
Carboxylic acid ester
Lactone
Ketone
Hemiacetal
Organoheterocyclic compound
Oxacycle
Carboxylic acid derivative
Dialkyl ether
Oxirane
Ether
Organic oxide
Carbonyl group
Organooxygen compound
Organic oxygen compound
Hydrocarbon derivative
Aliphatic heteropolycyclic compound

Molecular Framework

Aliphatic heteropolycyclic compounds

External Descriptors

Not Available

Physical Properties

State

Not Available

Experimental Properties

Property	Value	Reference
Melting Point	Not Available	Not Available
Boiling Point	Not Available	Not Available
Water Solubility	Not Available	Not Available
LogP	Not Available	Not Available

Predicted Properties

Property	Value	Source
logP	2.01	ALOGPS
logP	1.61	ChemAxon
logS	-3.7	ALOGPS
pKa (Strongest Acidic)	11.78	ChemAxon
pKa (Strongest Basic)	-4.2	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	7	ChemAxon
Hydrogen Donor Count	1	ChemAxon
Polar Surface Area	155.03 Å²	ChemAxon
Rotatable Bond Count	4	ChemAxon
Refractivity	124.21 m³·mol⁻¹	ChemAxon
Polarizability	52.36 Å³	ChemAxon
Number of Rings	6	ChemAxon
Bioavailability	Yes	ChemAxon
Rule of Five	No	ChemAxon
Ghose Filter	No	ChemAxon
Veber's Rule	No	ChemAxon
MDDR-like Rule	No	ChemAxon

External Links

HMDB ID

Not Available

DrugBank ID

Not Available

Phenol Explorer Compound ID

Not Available

FoodDB ID

Not Available

KNApSAcK ID

Not Available

Chemspider ID

Not Available

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

Not Available

PDB ID

Not Available

ChEBI ID

Not Available

Good Scents ID

Not Available

References

General References

LOTUS database [Link]

Showing NP-Card for 12-acetyl-7-(5-hydroxy-2-oxo-5h-furan-3-yl)-1,8,15,15-tetramethyl-5,13-dioxo-3,6,14-trioxapentacyclo[9.7.0.0²,⁴.0²,⁸.0¹²,¹⁶]octadecan-18-yl acetate (NP0279957)

MOL for NP0279957 (12-acetyl-7-(5-hydroxy-2-oxo-5h-furan-3-yl)-1,8,15,15-tetramethyl-5,13-dioxo-3,6,14-trioxapentacyclo[9.7.0.0²,⁴.0²,⁸.0¹²,¹⁶]octadecan-18-yl acetate)

3D MOL for NP0279957 (12-acetyl-7-(5-hydroxy-2-oxo-5h-furan-3-yl)-1,8,15,15-tetramethyl-5,13-dioxo-3,6,14-trioxapentacyclo[9.7.0.0²,⁴.0²,⁸.0¹²,¹⁶]octadecan-18-yl acetate)

3D SDF for NP0279957 (12-acetyl-7-(5-hydroxy-2-oxo-5h-furan-3-yl)-1,8,15,15-tetramethyl-5,13-dioxo-3,6,14-trioxapentacyclo[9.7.0.0²,⁴.0²,⁸.0¹²,¹⁶]octadecan-18-yl acetate)

3D-SDF for NP0279957 (12-acetyl-7-(5-hydroxy-2-oxo-5h-furan-3-yl)-1,8,15,15-tetramethyl-5,13-dioxo-3,6,14-trioxapentacyclo[9.7.0.0²,⁴.0²,⁸.0¹²,¹⁶]octadecan-18-yl acetate)

PDB for NP0279957 (12-acetyl-7-(5-hydroxy-2-oxo-5h-furan-3-yl)-1,8,15,15-tetramethyl-5,13-dioxo-3,6,14-trioxapentacyclo[9.7.0.0²,⁴.0²,⁸.0¹²,¹⁶]octadecan-18-yl acetate)

3D PDB for NP0279957 (12-acetyl-7-(5-hydroxy-2-oxo-5h-furan-3-yl)-1,8,15,15-tetramethyl-5,13-dioxo-3,6,14-trioxapentacyclo[9.7.0.0²,⁴.0²,⁸.0¹²,¹⁶]octadecan-18-yl acetate)

SMILES for NP0279957 (12-acetyl-7-(5-hydroxy-2-oxo-5h-furan-3-yl)-1,8,15,15-tetramethyl-5,13-dioxo-3,6,14-trioxapentacyclo[9.7.0.0²,⁴.0²,⁸.0¹²,¹⁶]octadecan-18-yl acetate)

INCHI for NP0279957 (12-acetyl-7-(5-hydroxy-2-oxo-5h-furan-3-yl)-1,8,15,15-tetramethyl-5,13-dioxo-3,6,14-trioxapentacyclo[9.7.0.0²,⁴.0²,⁸.0¹²,¹⁶]octadecan-18-yl acetate)

Structure for NP0279957 (12-acetyl-7-(5-hydroxy-2-oxo-5h-furan-3-yl)-1,8,15,15-tetramethyl-5,13-dioxo-3,6,14-trioxapentacyclo[9.7.0.0²,⁴.0²,⁸.0¹²,¹⁶]octadecan-18-yl acetate)

3D Structure for NP0279957 (12-acetyl-7-(5-hydroxy-2-oxo-5h-furan-3-yl)-1,8,15,15-tetramethyl-5,13-dioxo-3,6,14-trioxapentacyclo[9.7.0.0²,⁴.0²,⁸.0¹²,¹⁶]octadecan-18-yl acetate)